# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_hrss121_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2274626'
_audit_update_record             
;
2023-06-24 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H66 Cl18 N4 O2 S4'
_chemical_formula_sum            'C78 H66 Cl18 N4 O2 S4'
_chemical_formula_weight         1857.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5941(7)
_cell_length_b                   13.3888(8)
_cell_length_c                   14.2293(8)
_cell_angle_alpha                91.611(2)
_cell_angle_beta                 97.041(2)
_cell_angle_gamma                93.227(2)
_cell_volume                     2376.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    145(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.8293.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      145(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Photon II '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30809
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11760
_reflns_number_gt                8752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+3.5661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11760
_refine_ls_number_parameters     484
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2049
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1_1 S 0.26970(6) 0.67485(5) 0.29403(5) 0.02818(17) Uani 1 1 d . . . . .
S2_1 S 0.39875(6) 0.75618(5) 0.58620(5) 0.02722(17) Uani 1 1 d . . . . .
N1_1 N 0.38184(19) 0.36661(17) 0.17293(16) 0.0256(5) Uani 1 1 d . . . . .
H1_1 H 0.410480 0.371091 0.232605 0.031 Uiso 1 1 calc R U . . .
N2_1 N 0.48878(19) 0.79740(17) 0.77847(16) 0.0256(5) Uani 1 1 d . . . . .
C1_1 C 0.3135(2) 0.4330(2) 0.12806(18) 0.0235(5) Uani 1 1 d . . . . .
C2_1 C 0.3967(2) 0.2944(2) 0.10951(19) 0.0259(5) Uani 1 1 d . . . . .
C3_1 C 0.3377(2) 0.3121(2) 0.02019(19) 0.0287(6) Uani 1 1 d . . . . .
H3_1 H 0.334896 0.272290 -0.036465 0.034 Uiso 1 1 calc R U . . .
C4_1 C 0.2856(2) 0.3982(2) 0.03208(18) 0.0262(5) Uani 1 1 d . . . . .
H4_1 H 0.239459 0.428839 -0.015012 0.031 Uiso 1 1 calc R U . . .
C5_1 C 0.2824(2) 0.5205(2) 0.17000(18) 0.0238(5) Uani 1 1 d . . . . .
C6_1 C 0.3161(2) 0.5592(2) 0.26235(18) 0.0244(5) Uani 1 1 d . . . . .
C7_1 C 0.3866(2) 0.5227(2) 0.33998(19) 0.0286(6) Uani 1 1 d . . . . .
C8_1 C 0.4003(3) 0.5912(2) 0.41879(19) 0.0302(6) Uani 1 1 d . . . . .
H8_1 H 0.445109 0.580157 0.475810 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.3430(2) 0.6751(2) 0.40541(19) 0.0262(5) Uani 1 1 d . . . . .
C10_1 C 0.5359(2) 0.7868(2) 0.86583(19) 0.0252(5) Uani 1 1 d . . . . .
C11_1 C 0.5106(2) 0.8649(2) 0.9312(2) 0.0293(6) Uani 1 1 d . . . . .
H11_1 H 0.534835 0.872199 0.997078 0.035 Uiso 1 1 calc R U . . .
C12_1 C 0.4458(2) 0.9247(2) 0.8793(2) 0.0288(6) Uani 1 1 d . . . . .
H12_1 H 0.415416 0.982911 0.901444 0.035 Uiso 1 1 calc R U . . .
C13_1 C 0.4315(2) 0.8832(2) 0.78312(19) 0.0257(5) Uani 1 1 d . . . . .
C14_1 C 0.2066(2) 0.5819(2) 0.10927(18) 0.0246(5) Uani 1 1 d . . . . .
C15_1 C 0.2473(2) 0.6523(2) 0.0494(2) 0.0280(6) Uani 1 1 d . . . . .
C16_1 C 0.1760(3) 0.7100(2) -0.0041(2) 0.0342(6) Uani 1 1 d . . . . .
H16_1 H 0.203200 0.758382 -0.044018 0.041 Uiso 1 1 calc R U . . .
C17_1 C 0.0659(3) 0.6991(2) -0.0011(2) 0.0349(7) Uani 1 1 d . . . . .
C18_1 C 0.0281(2) 0.6281(2) 0.0577(2) 0.0330(6) Uani 1 1 d . . . . .
H18_1 H -0.046984 0.619225 0.059781 0.040 Uiso 1 1 calc R U . . .
C19_1 C 0.0962(2) 0.5693(2) 0.1140(2) 0.0283(6) Uani 1 1 d . . . . .
C20_1 C 0.3375(2) 0.7581(2) 0.47079(19) 0.0264(5) Uani 1 1 d . . . . .
C21_1 C 0.3534(2) 0.8726(2) 0.61362(19) 0.0257(5) Uani 1 1 d . . . . .
C22_1 C 0.2949(3) 0.9095(2) 0.5345(2) 0.0321(6) Uani 1 1 d . . . . .
H22_1 H 0.263481 0.972316 0.534920 0.039 Uiso 1 1 calc R U . . .
C23_1 C 0.2866(3) 0.8457(2) 0.4542(2) 0.0336(6) Uani 1 1 d . . . . .
H23_1 H 0.249729 0.861017 0.394518 0.040 Uiso 1 1 calc R U . . .
C24_1 C 0.3703(2) 0.9204(2) 0.70620(19) 0.0249(5) Uani 1 1 d . . . . .
C25_1 C 0.3133(2) 1.0135(2) 0.72041(19) 0.0260(5) Uani 1 1 d . . . . .
C26_1 C 0.2132(3) 1.0057(2) 0.7539(2) 0.0337(6) Uani 1 1 d . . . . .
C27_1 C 0.1629(3) 1.0937(3) 0.7706(2) 0.0398(7) Uani 1 1 d . . . . .
H27_1 H 0.095283 1.089027 0.793827 0.048 Uiso 1 1 calc R U . . .
C28_1 C 0.2076(3) 1.1874(2) 0.7547(2) 0.0374(7) Uani 1 1 d . . . . .
C29_1 C 0.3056(3) 1.1931(2) 0.7196(2) 0.0348(7) Uani 1 1 d . . . . .
H29_1 H 0.336804 1.256842 0.707205 0.042 Uiso 1 1 calc R U . . .
C30_1 C 0.3596(2) 1.1075(2) 0.7020(2) 0.0301(6) Uani 1 1 d . . . . .
C31_1 C 0.3661(3) 0.6662(3) 0.0444(3) 0.0406(7) Uani 1 1 d . . . . .
H31A_1 H 0.379680 0.718766 0.000075 0.061 Uiso 1 1 calc R U . . .
H31B_1 H 0.392678 0.603329 0.022527 0.061 Uiso 1 1 calc R U . . .
H31C_1 H 0.403211 0.685620 0.107449 0.061 Uiso 1 1 calc R U . . .
C32_1 C -0.0091(3) 0.7643(3) -0.0592(3) 0.0556(10) Uani 1 1 d . . . . .
H32A_1 H -0.083437 0.741399 -0.054352 0.083 Uiso 1 1 calc R U . . .
H32B_1 H 0.003991 0.759948 -0.125665 0.083 Uiso 1 1 calc R U . . .
H32C_1 H 0.003504 0.833882 -0.035391 0.083 Uiso 1 1 calc R U . . .
C33_1 C 0.0507(3) 0.4962(3) 0.1792(2) 0.0386(7) Uani 1 1 d . . . . .
H33A_1 H -0.026869 0.485787 0.161318 0.058 Uiso 1 1 calc R U . . .
H33B_1 H 0.065204 0.522859 0.244617 0.058 Uiso 1 1 calc R U . . .
H33C_1 H 0.084170 0.432213 0.174053 0.058 Uiso 1 1 calc R U . . .
C34_1 C 0.1608(3) 0.9050(3) 0.7721(3) 0.0514(9) Uani 1 1 d . . . . .
H34A_1 H 0.086087 0.912975 0.782303 0.077 Uiso 1 1 calc R U . . .
H34B_1 H 0.199365 0.877302 0.828577 0.077 Uiso 1 1 calc R U . . .
H34C_1 H 0.162820 0.859448 0.717362 0.077 Uiso 1 1 calc R U . . .
C35_1 C 0.1499(3) 1.2812(3) 0.7729(3) 0.0537(10) Uani 1 1 d . . . . .
H35A_1 H 0.168114 1.332307 0.728648 0.081 Uiso 1 1 calc R U . . .
H35B_1 H 0.172041 1.306427 0.838091 0.081 Uiso 1 1 calc R U . . .
H35C_1 H 0.072350 1.265297 0.763802 0.081 Uiso 1 1 calc R U . . .
C36_1 C 0.4651(3) 1.1178(3) 0.6608(3) 0.0431(8) Uani 1 1 d . . . . .
H36A_1 H 0.495782 1.186647 0.671516 0.065 Uiso 1 1 calc R U . . .
H36B_1 H 0.452667 1.101631 0.592580 0.065 Uiso 1 1 calc R U . . .
H36C_1 H 0.515049 1.071655 0.691643 0.065 Uiso 1 1 calc R U . . .
Cl1_2 Cl 0.59551(9) 0.53250(9) 0.17439(8) 0.0612(3) Uani 1 1 d . . . . .
Cl2_2 Cl 0.68770(11) 0.51128(9) 0.36718(7) 0.0665(3) Uani 1 1 d . . . . .
Cl3_2 Cl 0.75433(11) 0.38845(11) 0.21793(11) 0.0813(4) Uani 1 1 d . . . . .
C1_2 C 0.6481(3) 0.4480(3) 0.2585(3) 0.0470(8) Uani 1 1 d . . . . .
H1_2 H 0.590329 0.396002 0.267150 0.056 Uiso 1 1 calc R U . . .
Cl1_3 Cl 0.33193(10) 0.09400(8) 0.36979(9) 0.0629(3) Uani 1 1 d . . . . .
Cl2_3 Cl 0.19510(9) 0.23915(10) 0.28207(8) 0.0640(3) Uani 1 1 d . . . . .
Cl3_3 Cl 0.30508(14) 0.27818(14) 0.47036(11) 0.1032(5) Uani 1 1 d . U . . .
C1_3 C 0.3110(3) 0.2214(3) 0.3602(3) 0.0476(8) Uani 1 1 d . . . . .
H1_3 H 0.373415 0.253733 0.333143 0.057 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.31983(11) 0.91210(10) 1.14122(11) 0.0782(4) Uani 1 1 d . . . . .
Cl2_4 Cl 0.11008(14) 0.97437(18) 1.16479(16) 0.1260(8) Uani 1 1 d . . . . .
Cl3_4 Cl 0.20973(10) 1.03380(11) 1.00307(10) 0.0737(3) Uani 1 1 d . . . . .
O1_4 O 0.4329(3) 0.4385(3) 0.3435(3) 0.0786(10) Uani 1 1 d . . . . .
C1_4 C 0.2309(4) 1.0066(4) 1.1231(3) 0.0611(11) Uani 1 1 d . . . . .
H1_4 H 0.263731 1.068195 1.159114 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1_1 C9_1 1.733(3) . ?
S1_1 C6_1 1.752(3) . ?
S2_1 C20_1 1.728(3) . ?
S2_1 C21_1 1.741(3) . ?
N1_1 C2_1 1.340(3) . ?
N1_1 C1_1 1.386(3) . ?
N2_1 C10_1 1.325(4) . ?
N2_1 C13_1 1.395(3) . ?
C1_1 C5_1 1.397(4) . ?
C1_1 C4_1 1.426(4) . ?
C2_1 C3_1 1.424(4) . ?
C2_1 C10_1 1.442(4) 2_666 ?
C3_1 C4_1 1.374(4) . ?
C5_1 C6_1 1.405(4) . ?
C5_1 C14_1 1.503(4) . ?
C6_1 C7_1 1.444(4) . ?
C7_1 O1_4 1.297(5) . ?
C7_1 C8_1 1.416(4) . ?
C8_1 C9_1 1.374(4) . ?
C9_1 C20_1 1.439(4) . ?
C10_1 C11_1 1.454(4) . ?
C11_1 C12_1 1.346(4) . ?
C12_1 C13_1 1.449(4) . ?
C13_1 C24_1 1.381(4) . ?
C14_1 C19_1 1.400(4) . ?
C14_1 C15_1 1.404(4) . ?
C15_1 C16_1 1.388(4) . ?
C15_1 C31_1 1.508(4) . ?
C16_1 C17_1 1.393(5) . ?
C17_1 C18_1 1.387(5) . ?
C17_1 C32_1 1.509(5) . ?
C18_1 C19_1 1.393(4) . ?
C19_1 C33_1 1.506(4) . ?
C20_1 C23_1 1.381(4) . ?
C21_1 C22_1 1.386(4) . ?
C21_1 C24_1 1.435(4) . ?
C22_1 C23_1 1.397(4) . ?
C24_1 C25_1 1.493(4) . ?
C25_1 C26_1 1.402(4) . ?
C25_1 C30_1 1.402(4) . ?
C26_1 C27_1 1.397(4) . ?
C26_1 C34_1 1.511(5) . ?
C27_1 C28_1 1.381(5) . ?
C28_1 C29_1 1.385(5) . ?
C28_1 C35_1 1.518(4) . ?
C29_1 C30_1 1.397(4) . ?
C30_1 C36_1 1.518(4) . ?
Cl1_2 C1_2 1.765(4) . ?
Cl2_2 C1_2 1.746(4) . ?
Cl3_2 C1_2 1.744(4) . ?
Cl1_3 C1_3 1.747(4) . ?
Cl2_3 C1_3 1.755(4) . ?
Cl3_3 C1_3 1.734(4) . ?
Cl1_4 C1_4 1.740(5) . ?
Cl2_4 C1_4 1.737(5) . ?
Cl3_4 C1_4 1.747(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9_1 S1_1 C6_1 91.76(13) . . ?
C20_1 S2_1 C21_1 91.87(13) . . ?
C2_1 N1_1 C1_1 108.0(2) . . ?
C10_1 N2_1 C13_1 105.3(2) . . ?
N1_1 C1_1 C5_1 125.1(2) . . ?
N1_1 C1_1 C4_1 107.9(2) . . ?
C5_1 C1_1 C4_1 127.0(3) . . ?
N1_1 C2_1 C3_1 110.0(2) . . ?
N1_1 C2_1 C10_1 121.8(2) . 2_666 ?
C3_1 C2_1 C10_1 128.2(2) . 2_666 ?
C4_1 C3_1 C2_1 106.5(2) . . ?
C3_1 C4_1 C1_1 107.5(2) . . ?
C1_1 C5_1 C6_1 127.2(3) . . ?
C1_1 C5_1 C14_1 116.8(2) . . ?
C6_1 C5_1 C14_1 116.0(2) . . ?
C5_1 C6_1 C7_1 132.1(2) . . ?
C5_1 C6_1 S1_1 117.4(2) . . ?
C7_1 C6_1 S1_1 110.42(19) . . ?
O1_4 C7_1 C8_1 120.9(3) . . ?
O1_4 C7_1 C6_1 127.7(3) . . ?
C8_1 C7_1 C6_1 111.3(2) . . ?
C9_1 C8_1 C7_1 114.0(3) . . ?
C8_1 C9_1 C20_1 128.4(3) . . ?
C8_1 C9_1 S1_1 112.5(2) . . ?
C20_1 C9_1 S1_1 119.1(2) . . ?
N2_1 C10_1 C2_1 122.3(2) . 2_666 ?
N2_1 C10_1 C11_1 112.3(2) . . ?
C2_1 C10_1 C11_1 125.4(3) 2_666 . ?
C12_1 C11_1 C10_1 105.9(2) . . ?
C11_1 C12_1 C13_1 106.7(2) . . ?
C24_1 C13_1 N2_1 123.7(2) . . ?
C24_1 C13_1 C12_1 126.5(2) . . ?
N2_1 C13_1 C12_1 109.8(2) . . ?
C19_1 C14_1 C15_1 120.7(3) . . ?
C19_1 C14_1 C5_1 119.6(3) . . ?
C15_1 C14_1 C5_1 119.6(2) . . ?
C16_1 C15_1 C14_1 118.6(3) . . ?
C16_1 C15_1 C31_1 120.5(3) . . ?
C14_1 C15_1 C31_1 120.8(3) . . ?
C15_1 C16_1 C17_1 122.0(3) . . ?
C18_1 C17_1 C16_1 118.0(3) . . ?
C18_1 C17_1 C32_1 121.5(3) . . ?
C16_1 C17_1 C32_1 120.5(3) . . ?
C17_1 C18_1 C19_1 122.3(3) . . ?
C18_1 C19_1 C14_1 118.3(3) . . ?
C18_1 C19_1 C33_1 119.8(3) . . ?
C14_1 C19_1 C33_1 121.8(3) . . ?
C23_1 C20_1 C9_1 127.9(3) . . ?
C23_1 C20_1 S2_1 111.3(2) . . ?
C9_1 C20_1 S2_1 120.8(2) . . ?
C22_1 C21_1 C24_1 125.4(2) . . ?
C22_1 C21_1 S2_1 110.2(2) . . ?
C24_1 C21_1 S2_1 124.3(2) . . ?
C21_1 C22_1 C23_1 113.8(3) . . ?
C20_1 C23_1 C22_1 112.8(3) . . ?
C13_1 C24_1 C21_1 124.1(2) . . ?
C13_1 C24_1 C25_1 118.5(2) . . ?
C21_1 C24_1 C25_1 117.3(2) . . ?
C26_1 C25_1 C30_1 120.2(3) . . ?
C26_1 C25_1 C24_1 119.0(3) . . ?
C30_1 C25_1 C24_1 120.8(3) . . ?
C27_1 C26_1 C25_1 118.3(3) . . ?
C27_1 C26_1 C34_1 120.6(3) . . ?
C25_1 C26_1 C34_1 121.1(3) . . ?
C28_1 C27_1 C26_1 122.6(3) . . ?
C27_1 C28_1 C29_1 118.1(3) . . ?
C27_1 C28_1 C35_1 121.0(3) . . ?
C29_1 C28_1 C35_1 120.9(3) . . ?
C28_1 C29_1 C30_1 121.7(3) . . ?
C29_1 C30_1 C25_1 119.0(3) . . ?
C29_1 C30_1 C36_1 119.5(3) . . ?
C25_1 C30_1 C36_1 121.4(3) . . ?
Cl3_2 C1_2 Cl2_2 111.4(2) . . ?
Cl3_2 C1_2 Cl1_2 110.4(2) . . ?
Cl2_2 C1_2 Cl1_2 109.8(2) . . ?
Cl3_3 C1_3 Cl1_3 111.3(2) . . ?
Cl3_3 C1_3 Cl2_3 111.3(2) . . ?
Cl1_3 C1_3 Cl2_3 110.6(2) . . ?
Cl2_4 C1_4 Cl1_4 111.2(3) . . ?
Cl2_4 C1_4 Cl3_4 110.6(3) . . ?
Cl1_4 C1_4 Cl3_4 110.5(2) . . ?

_refine_diff_density_max         1.168
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.085



